Information card for entry 2236752

Structure parameters

• Chemical name: (10<i>E</i>,12<i>E</i>,14<i>E</i>)-9,16-Dioxooctadeca-10,12,14-trienoic acid
• Formula: C18 H26 O4
• Calculated formula: C18 H26 O4
• SMILES: C(=O)(CCCCCCCC(=O)/C=C/C=C/C=C/C(=O)CC)O
• Title of publication: (10<i>E</i>,12<i>E</i>,14<i>E</i>)-9,16-Dioxooctadeca-10,12,14-trienoic acid
• Authors of publication: Bréant, Lise; Vonthron-Sénécheau, Catherine; Brelot, Lydia; Lobstein, Annelise
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 9
• Pages of publication: o2624
• a: 5.6859 ± 0.0003 Å
• b: 7.7535 ± 0.0005 Å
• c: 19.9045 ± 0.0016 Å
• α: 81.333 ± 0.004°
• β: 84.152 ± 0.004°
• γ: 87.66 ± 0.004°
• Cell volume: 862.68 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0962
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for significantly intense reflections: 0.1652
• Weighted residual factors for all reflections included in the refinement: 0.1892
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes